[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o2601-o2602
[ doi:10.1107/S1600536812032928 ]

N-Acetyl-3,5-dibromo-L-tyrosine hemihydrate

P. Bovonsombat, J. Snyder, F. Caruso and M. Rossi


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT434_ALERT_2_B Short Inter HL..HL Contact Br1 .. Br2 . 3.29 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 29.13 From the CIF: _reflns_number_total 7067 Count of symmetry unique reflns 3668 Completeness (_total/calc) 192.67% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3399 Fraction of Friedel pairs measured 0.927 Are heavy atom types Z>Si present yes PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 15 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT791_ALERT_4_G Note: The Model has Chirality at C8 (Verify) S PLAT791_ALERT_4_G Note: The Model has Chirality at C19 (Verify) S PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 17 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 2
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster